Try beta.chemspider
Bis(2-methyl-2-propanyl) 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)c2cccs2)C(=O)OC(C)(C)C
InChI=1S/C21H29NO4S/c1-12-15(18(23)25-20(3,4)5)17(14-10-9-11-27-14)16(13(2)22-12)19(24)26-21(6,7)8/h9-11,17,22H,1-8H3
JCMHCCSCYXSNKS-UHFFFAOYSA-N
CSID:3409215, http://www.chemspider.com/Chemical-Structure.3409215.html (accessed 13:36, May 11, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.41 (Adapted Stein & Brown method) Melting Pt (deg C): 169.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.213 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.453E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -8.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7501 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1397 (months ) Biowin4 (Primary Survey Model) : 3.4086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4215 Biowin6 (MITI Non-Linear Model): 0.0696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3156 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 13.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 18.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.0253 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.981E+004 Log Koc: 4.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.491E-003 L/mol-sec Kb Half-Life at pH 8: 14.729 years Kb Half-Life at pH 7: 147.286 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.324 (BCF = 2106) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 5.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.103E+007 hours (8.761E+005 days) Half-Life from Model Lake : 2.294E+008 hours (9.557E+006 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000381 0.94 1000 Water 5.25 1.44e+003 1000 Soil 68.6 2.88e+003 1000 Sediment 26.2 1.3e+004 0 Persistence Time: 3.78e+003 hr
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